(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H21N5O4S — CID 58314181

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)CCCO)s4)nc23)C(=O)N1
InChIInChI=1S/C22H21N5O4S/c28-7-1-2-16(29)18-6-5-17(32-18)15-10-19(24-14-3-4-14)27-21(25-15)13(11-23-27)8-12-9-20(30)26-22(12)31/h5-6,8,10-11,14,24,28H,1-4,7,9H2,(H,26,30,31)/b12-8+
InChIKeyRSKJFWMVYKPAGI-XYOKQWHBSA-N
MW451.51 g/mol
LogP2.42
Rot. Bonds8

About (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314181) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314181
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)CCCO)s4)nc23)C(=O)N1
InChIInChI=1S/C22H21N5O4S/c28-7-1-2-16(29)18-6-5-17(32-18)15-10-19(24-14-3-4-14)27-21(25-15)13(11-23-27)8-12-9-20(30)26-22(12)31/h5-6,8,10-11,14,24,28H,1-4,7,9H2,(H,26,30,31)/b12-8+
InChIKeyRSKJFWMVYKPAGI-XYOKQWHBSA-N
XLogP2.42
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]thiophene-2-carboxamide
CID 169552628
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[1-(1-ethylpyrazol-3-yl)ethyl]thiophene-2-carboxamide
CID 169552618
N-(1-methylpyrazol-3-yl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 17393600
5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 58313966
(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313987
5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide
CID 58314547
(3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314952
5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide
CID 89887749
5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 89887755
(4Z)-4-[[7-(cyclopropylamino)-5-[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 89887757
(4Z)-4-[[7-(cyclopropylamino)-5-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 89887758
(4Z)-4-[[7-(cyclopropylamino)-5-[5-(3-fluoroazetidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 89887765

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314181) is (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)CCCO)s4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is RSKJFWMVYKPAGI-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H21N5O4S/c28-7-1-2-16(29)18-6-5-17(32-18)15-10-19(24-14-3-4-14)27-21(25-15)13(11-23-27)8-12-9-20(30)26-22(12)31/h5-6,8,10-11,14,24,28H,1-4,7,9H2,(H,26,30,31)/b12-8+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 451.51 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-hydroxybutanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).